Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T70176 | Target Info | |||
| Target Name | Cyclin-dependent kinase 2 (CDK2) | ||||
| Synonyms | Sin3 associated polypeptide; SIN3-associated protein; P33 protein kinase; Cell division protein kinase 2; CDKN2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CDK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | [4-(2-Amino-4-methyl-thiazol-5-YL)-pyrimidin-2-YL]-(3-nitro-phenyl)-amine | Ligand Info | |||
| Canonical SMILES | CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC(=CC=C3)[N+](=O)[O-] | ||||
| InChI | 1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19) | ||||
| InChIKey | DYTKVFHLKPDNRW-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 447961 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1PXO HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(3-nitro-phenyl)-amine | ||||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRTEGV44 PSTAIREISL54 LKELNHPNIV 64 KLLDVIHTEN74 KLYLVFEFLH84 QDLKKFMDAS94 ALTGIPLPLI104 KSYLFQLLQG 114 LAFCHSHRVL124 HRDLKPQNLL134 INTEGAIKLA144 DFGLARAFGV154 PVRTYTHEVV 164 TLWYRAPEIL174 LGCKYYSTAV184 DIWSLGCIFA194 EMVTRRALFP204 GDSEIDQLFR 214 IFRTLGTPDE224 VVWPGVTSMP234 DYKPSFPKWA244 RQDFSKVVPP254 LDEDGRSLLS 264 QMLHYDPNKR274 ISAKAALAHP284 FFQDVTKPVP294 HLRL
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| PDB ID: 2WEV Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLDTE40 TEGVPSTAIR50 EISLLKELNH 60 PNIVKLLDVI70 HTENKLYLVF80 EFLHQDLKKF90 MDASALTGIP100 LPLIKSYLFQ 110 LLQGLAFCHS120 HRVLHRDLKP130 QNLLINTEGA140 IKLADFGLAR150 AFGVPVRTYT 160 HEVVTLWYRA170 PEILLGCKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID 210 QLFRIFRTLG220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR 260 SLLSQMLHYD270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity. J Med Chem. 2004 Mar 25;47(7):1662-75. | ||||
| REF 2 | Truncation and optimisation of peptide inhibitors of cyclin-dependent kinase 2-cyclin a through structure-guided design. ChemMedChem. 2009 Jul;4(7):1120-8. | ||||
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